(2E)-2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one

C19H13BrN2O3S — CID 2258228

IUPAC(2E)-2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one
SMILESCc1cc2nc3s/c(=C/c4cc5c(cc4Br)OCO5)c(=O)n3c2cc1C
InChIInChI=1S/C19H13BrN2O3S/c1-9-3-13-14(4-10(9)2)22-18(23)17(26-19(22)21-13)6-11-5-15-16(7-12(11)20)25-8-24-15/h3-7H,8H2,1-2H3/b17-6+
InChIKeyXAPSNQMIGCAGJR-UBKPWBPPSA-N
MW429.30 g/mol
LogP3.56
Rot. Bonds1

About (2E)-2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one

(2E)-2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one (PubChem CID 2258228) has the molecular formula C19H13BrN2O3S and a molecular weight of 429.30 g/mol. Its IUPAC name is (2E)-2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one.

Molecular Properties

Compound Name(2E)-2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one
PubChem CID2258228
Molecular FormulaC19H13BrN2O3S
Molecular Weight429.30 g/mol
Exact Mass427.98
IUPAC Name(2E)-2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one
SMILESCc1cc2nc3s/c(=C/c4cc5c(cc4Br)OCO5)c(=O)n3c2cc1C
InChIInChI=1S/C19H13BrN2O3S/c1-9-3-13-14(4-10(9)2)22-18(23)17(26-19(22)21-13)6-11-5-15-16(7-12(11)20)25-8-24-15/h3-7H,8H2,1-2H3/b17-6+
InChIKeyXAPSNQMIGCAGJR-UBKPWBPPSA-N
XLogP3.56
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.30
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The IUPAC name of (2E)-2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one (CID 2258228) is (2E)-2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one.
What is the SMILES notation for (2E)-2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The canonical SMILES for (2E)-2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one is Cc1cc2nc3s/c(=C/c4cc5c(cc4Br)OCO5)c(=O)n3c2cc1C.
What is the InChIKey of (2E)-2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The InChIKey is XAPSNQMIGCAGJR-UBKPWBPPSA-N. The full InChI is InChI=1S/C19H13BrN2O3S/c1-9-3-13-14(4-10(9)2)22-18(23)17(26-19(22)21-13)6-11-5-15-16(7-12(11)20)25-8-24-15/h3-7H,8H2,1-2H3/b17-6+.
What are the key properties of (2E)-2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
(2E)-2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one has a molecular weight of 429.30 g/mol, XLogP of 3.56, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one is sourced from PubChem (CID 2258228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).